(3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one

C33H41ClN2O5S — CID 166673863

About (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one

(3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one (PubChem CID 166673863) has the molecular formula C33H41ClN2O5S and a molecular weight of 613.22 g/mol. Its IUPAC name is (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one.

Molecular Properties

• Compound Name: (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one
• PubChem CID: 166673863
• Molecular Formula: C33H41ClN2O5S
• Molecular Weight: 613.22 g/mol
• Exact Mass: 612.24
• IUPAC Name: (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one
• SMILES: CO[C@H]1/C=C\[C@@H]2CCC[C@H](C2)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C33H41ClN2O5S/c1-40-31-14-8-22-5-4-7-28(17-22)42(38,39)35-33(37)24-11-15-32-30(19-24)36(20-25-10-13-29(25)31)16-3-2-6-23-18-27(34)12-9-26(23)21-41-32/h8-9,11-12,14-15,18-19,22,25,28-29,31H,2-7,10,13,16-17,20-21H2,1H3,(H,35,37)/b14-8-/t22-,25-,28+,29+,31-/m0/s1
• InChIKey: YERPCVNANCYLBS-KMFYHFESSA-N
• XLogP: 6.29
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.22
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one?

The IUPAC name of (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one (CID 166673863) is (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one.

What is the SMILES notation for (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one?

The canonical SMILES for (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one is CO[C@H]1/C=C\[C@@H]2CCC[C@H](C2)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one?

The InChIKey is YERPCVNANCYLBS-KMFYHFESSA-N. The full InChI is InChI=1S/C33H41ClN2O5S/c1-40-31-14-8-22-5-4-7-28(17-22)42(38,39)35-33(37)24-11-15-32-30(19-24)36(20-25-10-13-29(25)31)16-3-2-6-23-18-27(34)12-9-26(23)21-41-32/h8-9,11-12,14-15,18-19,22,25,28-29,31H,2-7,10,13,16-17,20-21H2,1H3,(H,35,37)/b14-8-/t22-,25-,28+,29+,31-/m0/s1.

What are the key properties of (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one?

(3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one has a molecular weight of 613.22 g/mol, XLogP of 6.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8E,10R,14R)-27-chloro-7-methoxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one is sourced from PubChem (CID 166673863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).